task-featurization

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

Open Drug Discovery Toolkit

3D pharmacophore signatures and fingerprints

The Chemistry Development Kit

Some useful RDKit functions

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Subpocket-based fingerprint for kinase pocket comparison

Universal cheminformatics toolkit, utilities and database search tools

a molecular descriptor calculator

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

Descriptor computation(chemistry) and (optional) storage for machine learning

A Python library for structural cheminformatics

This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

A package to identify matched molecular pairs and use them to predict property changes.

Molecular Processing Made Easy.

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

A powerful and flexible machine learning platform for drug discovery

Python package for graph neural networks in chemistry and biology

Message Passing Neural Networks for Molecule Property Prediction